Drafting novel N-phenylnaphthalen-1-amine-based dyes for designing highly proficient organic solar cells: theoretical investigation of the π-linker influence on photovoltaic properties

Four novel Donor- π -Acceptor (D- π -A) type dyes have been drafted and theoretically assessed via densityfunctional theory (DFT) and time-dependent density functional theory (TDDFT).The optoelectronic as well as photovoltaic parameters of four organic dyes based on phenylnaphthalen-1-amine as the donor and cyanoacrylic acid as acceptor unit has been investigated. These two groups stay unchanged for all proposed dyes whereas the π-linker was varied to investigate potential impact on the absorption spectra and photovoltaic (PV) properties. The calculated electronic levels by MPW1PW91 functional in conjunction with 6-31G (d, p) basis set in the gaseous as well as solvent medium show that the solvent influences the photophysical properties of the dyes. The findings obtained from this report indicated that all designed molecules would be excellent sensitizers, because of the narrow bandgap, efficient photo-induced electron transfer, low exciton binding energy along with a redshift. Accordingly, these theoretical calculations can provide a strategy for the construction of new promising sensitizers for DSSC.